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Li2AcAs2O7

Alexandria ALEX

Alex-ID: agm004589554 · Space group: R32 (#155)

Basic Information

Formula
Li2AcAs2O7
Alex-ID
agm004589554
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
211.57
ų
Cell a
5.4483
Å
Cell b
5.4483
Å
Cell c
8.8108
Å
α angle
71.99
°
β angle
71.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AcAs2O7
Li
2.00 · 16.7%
Ac
1.00 · 8.3%
As
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-2.3167
eV/atom
Corrected total energy
-79.7426
eV
Raw total energy
-74.8265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2877
eV
DOS at Fermi level
3.2062
Total magnetisation
0.7539
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

AcAsO3 Li3AsO4 AcAsO4 As2O3

Computed at

2022-06-25 13:22:22.234763

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004589554).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004589554
data_agm004589554
_cell_length_a     5.44826
_cell_length_b     5.44826
_cell_length_c     8.81076
_cell_angle_alpha  71.99005
_cell_angle_beta   71.99005
_cell_angle_gamma  60.00000
_cell_volume       211.56916
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.75101 0.75101 0.74697 1.00000
  Li2 Li 0.24899 0.24899 0.25303 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  As1 As 0.92402 0.92402 0.22795 1.00000
  As2 As 0.07598 0.07598 0.77205 1.00000
  O1 O 0.18431 0.91707 0.30893 1.00000
  O2 O 0.58970 0.18431 0.30893 1.00000
  O3 O 0.91707 0.58970 0.30893 1.00000
  O4 O 0.41030 0.08293 0.69107 1.00000
  O5 O 0.81569 0.41030 0.69107 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.08293 0.81569 0.69107 1.00000
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